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PuSbBr6

Alexandria ALEX

Alex-ID: agm005807342 · Space group: C2/m (#12)

Basic Information

Formula
PuSbBr6
Alex-ID
agm005807342
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.88
ų
Cell a
7.0872
Å
Cell b
7.4365
Å
Cell c
7.4365
Å
α angle
122.94
°
β angle
97.94
°
γ angle
97.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSbBr6
Pu
1.00 · 12.5%
Sb
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-1.0187
eV/atom
Corrected total energy
-36.6415
eV
Raw total energy
-36.6415
eV

Electronic Structure

Indirect band gap
0.0203
eV
Direct band gap
0.0397
eV
DOS at Fermi level
8.0709
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC6_230_spg12

Decomposition

PuBr3 SbBr3

Computed at

2023-07-24 16:35:59.851165

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807342).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005807342
data_agm005807342
_cell_length_a     7.08718
_cell_length_b     7.43646
_cell_length_c     7.43646
_cell_angle_alpha  122.94007
_cell_angle_beta   97.93622
_cell_angle_gamma  97.93622
_cell_volume       314.87808
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.74731 0.59638 0.89152 1.00000
  Br2 Br 0.74731 0.89152 0.59638 1.00000
  Br3 Br 0.25269 0.10848 0.40362 1.00000
  Br4 Br 0.25269 0.40362 0.10848 1.00000
  Br5 Br 0.74702 0.24826 0.24826 1.00000
  Br6 Br 0.25298 0.75174 0.75174 1.00000
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